TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 365.469 | Formula: C22H27N3O2
H donors: 1 H acceptors: 1 LogP: 4.79 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCC12CCN(C2N(c2c1cc(cc2)OC(=O)Nc1ccccc1)C)C
InChi: 1S/C22H27N3O2/c1-4-12-22-13-14-24(2)20(22)25(3)19-11-10-17(15-18(19)22)27-21(26)23-16-8-6-5-7-9-16/h5-11,15,20H,4,12-14H2,1-3H3,(H,23,26)
InChiKey: WSCLPRQUHNBBNR-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	614 aa	573 aa	30.5 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	614 aa	642 aa	34.0 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	614 aa	564 aa	29.8 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	583 aa	30.7 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	614 aa	547 aa	32.5 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	614 aa	531 aa	39.7 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	614 aa	570 aa	25.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	614 aa	602 aa	24.3 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	614 aa	574 aa	24.0 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	581 aa	27.0 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	614 aa	577 aa	40.7 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	614 aa	507 aa	26.4 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	614 aa	496 aa	24.0 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	632 aa	25.6 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	614 aa	642 aa	34.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0008	0.0008
Trichomonas vaginalis	CMGC family protein kinase	0.0172	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0134	0.755	0.755
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0172	1	1
Plasmodium falciparum	peptidase, putative	0.0014	0	0.5
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0044	0.1913	0.1913
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4292	0.4292
Echinococcus granulosus	calpain A	0.0016	0.0144	0.0144
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0014	0	0.5
Brugia malayi	calpain family protein 1	0.0042	0.1807	0.1807
Giardia lamblia	Kinase, CMGC MAPK	0.0172	1	1
Plasmodium vivax	calpain, putative	0.0016	0.0144	1
Schistosoma mansoni	gliotactin	0.0014	0.0008	0.0008
Echinococcus granulosus	calpain 7 C02 family	0.0016	0.0144	0.0144
Loa Loa (eye worm)	calpain family protein 1	0.0031	0.1103	0.1103
Echinococcus granulosus	cathepsin b	0.0134	0.755	0.755
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4292	0.4292
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0008	0.0008
Schistosoma mansoni	BC026374 protein (S09 family)	0.0014	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0008	0.0008
Echinococcus granulosus	mitogen activated protein kinase	0.0172	1	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0172	1	1
Trypanosoma brucei	calpain-like protein, putative	0.0016	0.0144	0.0144
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0016	0.0144	0.0144
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0014	0.0008	0.0008
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0016	0.0144	0.0144
Echinococcus granulosus	neuroligin	0.0014	0.0008	0.0008
Trypanosoma brucei	oligopeptidase b	0.0052	0.2411	0.2411
Brugia malayi	Carboxylesterase family protein	0.0014	0.0008	0.0008
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0172	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0172	1	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0172	1	1
Brugia malayi	Carboxylesterase family protein	0.0082	0.4292	0.4292
Schistosoma mansoni	serine/threonine protein kinase	0.0172	1	1
Brugia malayi	calpain family protein 1	0.0042	0.1807	0.1807
Echinococcus granulosus	prolyl endopeptidase	0.0131	0.737	0.737
Brugia malayi	cathepsin B-like cysteine proteinase	0.0134	0.755	0.755
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0008	0.0008
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0134	0.755	0.755
Loa Loa (eye worm)	calpain family protein 1	0.0042	0.1807	0.1807
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0014	0	0.5
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0052	0.2411	0.2411
Trypanosoma brucei	antigen, putative	0.0016	0.0144	0.0144
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0052	0.2411	0.2411
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0042	0.1807	0.1807
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.4292	0.4292
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0172	1	1
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0131	0.737	1
Giardia lamblia	Cathepsin B precursor	0.0044	0.1913	0.1913
Trypanosoma brucei	calpain-like protein, putative	0.0016	0.0144	0.0144
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0117	0.6506	1
Echinococcus multilocularis	calpain A	0.0044	0.1928	0.1928
Echinococcus multilocularis	cathepsin b	0.0134	0.755	0.755
Schistosoma mansoni	Mername-AA248 (C02 family)	0.0016	0.0144	0.0144
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0014	0	0.5
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0016	0.0144	0.0144
Trypanosoma brucei	prolyl endopeptidase	0.0131	0.737	0.737
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0016	0.0144	0.0144
Echinococcus multilocularis	calpain 7 (C02 family)	0.0016	0.0144	0.0144
Echinococcus granulosus	calpain	0.0016	0.0144	0.0144
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0016	0.0144	0.0144
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0014	0	0.5
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0052	0.2411	0.2411
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0044	0.1913	0.1913
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0052	0.2411	0.3698
Mycobacterium tuberculosis	Probable peptidase	0.0052	0.2411	0.3698
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0052	0.2411	0.2411
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0052	0.2411	0.5
Echinococcus granulosus	calpain 5	0.0016	0.0144	0.0144
Onchocerca volvulus		0.0014	0.0008	0.001
Echinococcus granulosus	para nitrobenzyl esterase	0.0014	0.0008	0.0008
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0172	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0014	0.0008	0.0008
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0016	0.0144	0.0144
Echinococcus multilocularis	cathepsin b	0.0134	0.755	0.755
Loa Loa (eye worm)	hypothetical protein	0.0131	0.737	0.737
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0014	0.0008	0.0008
Echinococcus granulosus	cathepsin b	0.0134	0.755	0.755
Echinococcus multilocularis	prolyl endopeptidase	0.0131	0.737	0.737
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0052	0.2411	1
Entamoeba histolytica	hypothetical protein, conserved	0.0014	0	0.5
Trypanosoma brucei	protein kinase, putative	0.0172	1	1
Trypanosoma cruzi	oligopeptidase b	0.0052	0.2411	0.2411
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0008	0.0008
Echinococcus granulosus	acetylcholinesterase	0.0082	0.4292	0.4292
Echinococcus granulosus	mitogen activated protein kinase 3	0.0172	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0014	0.0008	0.0008
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0134	0.755	0.755
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.4292	0.4292
Trypanosoma cruzi	oligopeptidase b	0.0052	0.2411	0.2411
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0052	0.2411	0.2411
Brugia malayi	hypothetical protein	0.0014	0.0008	0.0008
Echinococcus multilocularis	calpain family protein 1, d	0.0031	0.1103	0.1103
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0008	0.0008
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0044	0.1928	0.1928
Echinococcus multilocularis	calpain	0.0016	0.0144	0.0144
Onchocerca volvulus		0.0014	0.0008	0.001
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0131	0.737	0.737
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0044	0.1928	0.1928
Giardia lamblia	Cathepsin B precursor	0.0044	0.1913	0.1913
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.4292	0.4292
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.4292	0.4292
Onchocerca volvulus		0.0014	0.0008	0.001
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0016	0.0144	0.0144
Toxoplasma gondii	prolyl endopeptidase	0.0131	0.737	0.737
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0008	0.0008
Loa Loa (eye worm)	cathepsin B	0.0044	0.1913	0.1913
Loa Loa (eye worm)	carboxylesterase	0.0082	0.4292	0.4292
Echinococcus multilocularis	neuroligin	0.0014	0.0008	0.0008
Loa Loa (eye worm)	calpain	0.0016	0.0144	0.0144
Echinococcus multilocularis	mitogen activated protein kinase	0.0172	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0172	1	1
Echinococcus multilocularis	calpain 5	0.0016	0.0144	0.0144
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0014	0.0008	0.0008
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0134	0.755	0.755
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0016	0.0144	0.0144
Schistosoma mansoni	calpain-7 (C02 family)	0.0016	0.0144	0.0144
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.4292	0.4292
Onchocerca volvulus		0.0014	0.0008	0.001
Trichomonas vaginalis	CMGC family protein kinase	0.0172	1	1
Giardia lamblia	Cathepsin B precursor	0.0044	0.1913	0.1913
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0008	0.0008
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.4292	0.4292
Brugia malayi	Carboxylesterase family protein	0.0014	0.0008	0.0008
Echinococcus granulosus	calpain A	0.0044	0.1928	0.1928
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0016	0.0144	0.0144
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0014	0.0008	0.0008
Brugia malayi	Carboxylesterase family protein	0.0014	0.0008	0.0008
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0016	0.0144	0.0144
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0044	0.1928	0.1928
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0131	0.737	0.737
Schistosoma mansoni	acetylcholinesterase	0.0014	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1505	0.1505
Brugia malayi	Carboxylesterase family protein	0.0082	0.4292	0.4292
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0008	0.0008
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0044	0.1913	0.1913
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0016	0.0144	0.0144
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0014	0	0.5
Leishmania major	oligopeptidase b	0.0052	0.2411	0.2411
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1807	0.1807
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0172	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1103	0.1103
Toxoplasma gondii	cathepsin B	0.0044	0.1913	0.1913
Echinococcus multilocularis	hypothetical protein	0.0016	0.0144	0.0144
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0016	0.0144	0.0144
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0172	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.08	0.08
Loa Loa (eye worm)	hypothetical protein	0.0134	0.755	0.755
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0016	0.0144	0.0144
Brugia malayi	prolyl oligopeptidase family protein	0.0131	0.737	0.737
Onchocerca volvulus		0.0026	0.08	0.1085
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0131	0.737	0.737
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0008	0.0008
Trypanosoma brucei	calpain-like protein, putative	0.0016	0.0144	0.0144
Trichomonas vaginalis	CMGC family protein kinase	0.0172	1	1
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0044	0.1928	0.1928
Schistosoma mansoni	calpain C (C02 family)	0.0016	0.0144	0.0144
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0044	0.1913	0.1913
Brugia malayi	Carboxylesterase family protein	0.0014	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0008	0.0008
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0134	0.755	0.755
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0044	0.1913	0.1913
Echinococcus granulosus	acetylcholinesterase	0.0082	0.4292	0.4292
Trypanosoma brucei	calpain-like protein, putative	0.0016	0.0144	0.0144
Schistosoma mansoni	calpain (C02 family)	0.0016	0.0144	0.0144
Trypanosoma cruzi	prolyl endopeptidase	0.0131	0.737	0.737
Onchocerca volvulus		0.0014	0.0008	0.001
Trichomonas vaginalis	spcc417.12 protein, putative	0.0014	0.0008	0.0008
Echinococcus granulosus	BC026374 protein S09 family	0.0014	0.0008	0.0008
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0016	0.0144	0.0144
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0172	1	1
Leishmania major	calpain, putative,cysteine peptidase, Clan CA, family C2, putative	0.0016	0.0144	0.0144
Brugia malayi	calpain 7	0.0016	0.0144	0.0144
Schistosoma mansoni	calpain-7 (C02 family)	0.0016	0.0144	0.0144

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.66 uM	Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method	ChEMBL.	22831800
IC50 (binding)	> 100 uM	Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method	ChEMBL.	22831800
Inhibition (binding)		Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method	ChEMBL.	22831800

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL2058981

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1663651